ethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate

C25H34ClFN4O3S — CID 170597145

IUPACethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate
SMILESCC.COC(=O)c1nc(N2CCCC(/C(C)=C(\N)Cl)=C2N)sc1CCCOc1ccc(C)cc1F
InChIInChI=1S/C23H28ClFN4O3S.C2H6/c1-13-8-9-17(16(25)12-13)32-11-5-7-18-19(22(30)31-3)28-23(33-18)29-10-4-6-15(21(29)27)14(2)20(24)26;1-2/h8-9,12H,4-7,10-11,26-27H2,1-3H3;1-2H3/b20-14-;
InChIKeyXMWYVLWBGFZASL-VSOKSMTPSA-N
MW525.09 g/mol
LogP5.61
Rot. Bonds8

About ethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate

ethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate (PubChem CID 170597145) has the molecular formula C25H34ClFN4O3S and a molecular weight of 525.09 g/mol. Its IUPAC name is ethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate
PubChem CID170597145
Molecular FormulaC25H34ClFN4O3S
Molecular Weight525.09 g/mol
Exact Mass524.20
IUPAC Nameethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate
SMILESCC.COC(=O)c1nc(N2CCCC(/C(C)=C(\N)Cl)=C2N)sc1CCCOc1ccc(C)cc1F
InChIInChI=1S/C23H28ClFN4O3S.C2H6/c1-13-8-9-17(16(25)12-13)32-11-5-7-18-19(22(30)31-3)28-23(33-18)29-10-4-6-15(21(29)27)14(2)20(24)26;1-2/h8-9,12H,4-7,10-11,26-27H2,1-3H3;1-2H3/b20-14-;
InChIKeyXMWYVLWBGFZASL-VSOKSMTPSA-N
XLogP5.61
TPSA103.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.09
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze ethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate (CID 170597145) is ethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate is CC.COC(=O)c1nc(N2CCCC(/C(C)=C(\N)Cl)=C2N)sc1CCCOc1ccc(C)cc1F.
What is the InChIKey of ethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XMWYVLWBGFZASL-VSOKSMTPSA-N. The full InChI is InChI=1S/C23H28ClFN4O3S.C2H6/c1-13-8-9-17(16(25)12-13)32-11-5-7-18-19(22(30)31-3)28-23(33-18)29-10-4-6-15(21(29)27)14(2)20(24)26;1-2/h8-9,12H,4-7,10-11,26-27H2,1-3H3;1-2H3/b20-14-;.
What are the key properties of ethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate?
ethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 525.09 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[6-amino-5-[(E)-1-amino-1-chloroprop-1-en-2-yl]-3,4-dihydro-2H-pyridin-1-yl]-5-[3-(2-fluoro-4-methylphenoxy)propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 170597145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).